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COMGENEX-ZINC06872988

 MMsINC code: MMs01219776
Type: Neutral
Formula: C20H31N3O2S
SMILES:   S1C(CC)C(=O)N(CCCN(C(=O)NC(C)C)C)C1c1ccccc1C
InChI:   InChI=1/C20H31N3O2S/c1-6-17-18(24)23(13-9-12-22(5)20(25)21-14(2)3)19(26-17)16-11-8-7-10-15(16)4/h7-8,10-11,14,17,19H,6,9,12-13H2,1-5H3,(H,21,25)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -4.21336  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116522  Sterimol/B1: 2.17048  Sterimol/B2: 3.85789  Sterimol/B3: 4.80769
  Sterimol/B4: 10.6555  Sterimol/L: 15.8831 
 
 Surface and Volume Properties
  Accessible surface: 690.131  Positive charged surface: 468.52  Negative charged surface: 221.611  Volume: 384
  Hydrophobic surface: 541.296  Hydrophilic surface: 148.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.